GENERAL INFO

Title: 000291464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181853
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H22O
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1001.63937022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0013 -1.3379 0.0494 1.3388

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8489 -122.3218 -156.2287 -0.0420 -0.7217 -1.5941

JOB |

Energies

Energy Value Units
SCF Done: -1001.63938182 Eh
Zero-point correction 0.381690 Eh
Thermal correction to Energy 0.403119 Eh
Thermal correction to Enthalpy 0.404063 Eh
Thermal correction to Gibbs Free Energy 0.330033 Eh
Sum of electronic and zero-point Energies -1001.257691 Eh
Sum of electronic and thermal Energies -1001.236263 Eh
Sum of electronic and thermal Enthalpies -1001.235319 Eh
Sum of electronic and thermal Free Energies -1001.309349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 1.3387 0.0141 1.3388

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8494 -122.3139 -156.3030 0.0079 0.7441 -0.0005

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